MMsINC Database Search


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MMsINC code: MMs01358825

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCCC)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C16H21N3O3/c1-2-10-17-14(20)11-19-15(21)13(18-16(19)22)9-8-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,17,20)(H,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7004 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.76718	SlogP: 1.06577	Reactive groups: 0

Topological Properties
Globularity: 0.0590936	Sterimol/B1: 2.65256	Sterimol/B2: 3.90414	Sterimol/B3: 3.92079
Sterimol/B4: 6.80892	Sterimol/L: 17.1359

Surface and Volume Properties
Accessible surface: 586.105	Positive charged surface: 383.854	Negative charged surface: 202.251	Volume: 298.125
Hydrophobic surface: 412.511	Hydrophilic surface: 173.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.